Molecular dynamics simulations investigate how local chemical clustering affects structural and functional properties of Ba(Zr_xTi_{1-x})O_3 in ferroelectric and relaxor regimes, revealing mechanisms of chemical inhomogeneity on material performance.
See LICENSE fileMolecular DynamicsBZT MaterialChemical Clustering
ICLR 2026 paper proposing ATOM, a quasi-equivariant pretrained transformer neural operator that requires no explicit molecular graph and uses temporal attention for parallel decoding of multiple future states; curates TG80 (80 compounds, 2.5M fs trajectories) and demonstrates zero-shot generalization on MD17/RMD17/MD22.
arXiv preprint (copyright held by authors)Neural OperatorMolecular DynamicsTransformer
A general-purpose machine-learned interatomic potential built on an equivariant graph neural network, trained on 150k public inorganic crystals, that runs stable molecular dynamics out of the box for solids, liquids, gases and reactions, and can be fine-tuned to ab initio accuracy with only a handful of configurations.
MIT (code) / arXiv preprintMolecular DynamicsML PotentialEquivariant GNN
